Geometry & MOs

Info

ID:

134313

PubChem CID:

51678746

Reduced:

NSO7C20H27 (1)

Stoich.:

ABC7D20E27 (1)

Weight, g/mol:

499.220617

ΔHf, kcal/mol:

-297.47

Dipole, Da:

6.04

IP(EA), eV:

 -8.95(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2S,4aR,6R,7R,8S,8aR)-7-acetamido-6-(4-tert-butylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid

Drug info:

PubChemData

Smile

C[C@H](C(=O)O)O[C@H]1[C@@H]([C@@H](O[C@@H]2[C@@H]1OC(OC2)(C)C)SC3=CC=CC=C3)NC(=O)C

DOS

IR

Vibrations